661303 -OEChem-05052414003D 39 41 0 0 0 0 0 0 0999 V2000 4.7849 -2.9727 0.1572 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.1512 1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 -0.0778 0.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 2.1304 -0.3975 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5618 -0.1094 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 -0.1245 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 -1.3735 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 -1.3888 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6610 -1.5061 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 1.1125 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4804 1.1465 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1829 2.1998 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 -0.1525 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 -0.1942 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 0.9663 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 3.5577 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4323 -1.3708 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 0.9345 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 -1.3879 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 -0.2383 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 -0.1116 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 0.7744 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5508 0.7605 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9929 -0.1269 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 -2.2548 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 -1.3516 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7438 -1.3786 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2276 -2.2711 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2809 -0.7183 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 -2.4662 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 2.0081 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 1.1084 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9406 2.9598 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 3.7428 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7946 3.6687 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 4.3520 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 -2.2689 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0847 1.8223 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3979 -0.2378 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 20 39 1 0 0 0 0 M END > 661303 > 0.6 > 2 5 10 11 8 12 1 3 6 4 9 7 > 21 1 -0.11 10 0.41 11 -0.12 12 -0.04 13 0.47 14 0.09 15 0.1 16 0.14 17 -0.15 18 -0.15 19 0.11 2 -0.57 20 -0.15 3 -0.81 33 0.4 37 0.15 38 0.15 39 0.15 4 -0.6 5 0.27 6 0.27 > 3.2 > 8 1 1 hydrophobe 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 6 14 15 17 18 19 20 rings 6 3 5 6 7 8 9 rings 6 4 11 12 13 14 15 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 000A173700000002 > 44.8818 > 40.618 > 10062212 137 18339925904896103875 11045515 52 18186801365977322173 11578080 2 17988060236926278065 12236239 1 18130796693760930753 12403259 226 18339357453833719224 12422481 6 17630622127934793815 12553582 1 18412259549451586375 12633257 1 14907891730297151807 13583140 156 15266210320626914338 13911987 19 17826817011758888172 14251764 38 9365979241019542135 14576447 43 18341331188426138982 14767858 380 18262817262801007524 15196674 1 18335989666559879400 15342816 4 18272097114568109716 15375462 189 18201161047970503521 17349148 13 18113897139880875042 17357779 13 17967527982405381405 17492 89 18266179427118981346 1813 80 18271535251019874669 18186145 218 17313103046782994603 19141452 34 18056202371177780497 200 152 18335139774004413298 20281475 54 18272088266756118506 20291156 8 18343020008152975525 20645477 70 18187367687315975200 20671657 53 18411699915460889429 21267235 1 18337968821881425482 21478907 32 18337391517825294128 21634736 98 18126561464764351495 221357 26 18261102002996702125 221490 88 18046354290562589907 2255824 54 18124596650291660045 22646028 28 18272933847101154767 22950370 63 18411706491045315483 23402539 116 18409449146412909986 235170 7 16660642951156404718 23559900 14 18188216515442413576 23598288 3 18196370325336917117 23622692 118 18337388215665499438 2748010 2 17757852382542095792 314194 84 18340772636440406283 3323516 105 18115304621959333835 46194498 28 17386565915824229823 465052 167 18200600336339011679 5104073 3 18271812289253086602 5281201 14 17530965791053482014 57100710 210 18269834220917091910 602551 16 16271927163701770655 7164475 11 18335985255781642228 76465 3 18340483374988447286 7808743 9 9510871783826311054 7970288 3 18411417297818052595 9709674 26 18263094244957121754 9981440 41 16973914992836869785 > 401.7 9.71 3.04 1.11 0.4 1.45 0.16 -8.68 1.25 -1.29 0.29 0.93 -0.28 -1.1 > 844.35 > 230.8 > 2 5 10 $$$$